4R3M

Crystal structure of Human Hsp90 with JR9

Summary for 4R3M

• Entry DOI: 10.2210/pdb4r3m/pdb
• Descriptor: Heat shock protein HSP 90-alpha, N~3~-benzyl-2-[(6-bromo-1,3-benzodioxol-5-yl)methyl]imidazo[1,2-a]pyrazine-3,8-diamine (3 entities in total)
• Functional Keywords: chaperone/chaperone inhibitor, chaperone-chaperone inhibitor complex
• Biological source: Homo sapiens (human)
• Cellular location: Cytoplasm: P07900
• Total number of polymer chains: 1
• Total formula weight: 23844.82

Authors

Li, J.,Yang, M.,Ren, J.,Xiong, B.,He, J. (deposition date: 2014-08-16, release date: 2014-11-05, Last modification date: 2024-03-20)

Primary citation

Ren, J.,Yang, M.,Liu, H.,Cao, D.,Chen, D.,Li, J.,Tang, L.,He, J.,Chen, Y.L.,Geng, M.,Xiong, B.,Shen, J.
Multi-substituted 8-aminoimidazo[1,2-a]pyrazines by Groebke-Blackburn-Bienayme reaction and their Hsp90 inhibitory activity.
Org.Biomol.Chem., 13:1531-1535, 2015

PubMed Abstract: Using a 2,3-diamino pyrazine substrate and yttrium triflate catalyst, various 2-alkyl and aryl substituted 3,8-diaminoimidazo[1,2-a]pyrazines were efficiently prepared through Groebke-Blackburn-Bienaymé MCR. In particular, a novel 2-piperonyl 3,8-diaminoimidazo[1,2-a]pyrazine structure was prepared exclusively with this new method and was found to have moderate Hsp90 inhibitory activity. A crystalline complex with N-terminus ATP domain of Hsp90 and one of the new Hsp90 inhibitors was also obtained to elucidate the origin of activity of 2-piperonyl 3,8-diaminoimidazo[1,2-a]pyrazines.

PubMed: 25490978
DOI: 10.1039/c4ob01865f

Experimental method

X-RAY DIFFRACTION (1.8 Å)